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PUBCHEM-ZINC06024803

MMsINC code: MMs03499814

Type: Ionized
Formula: C₁₈H₂₆N₇O₂+

SMILES:

O1CC[NH+](CC1)CC\N=C(/Nc1nc[nH]c1C(=O)NC)\Nc1ccccc1

InChI:

InChI=1/C18H25N7O2/c1-19-17(26)15-16(22-13-21-15)24-18(23-14-5-3-2-4-6-14)20-7-8-25-9-11-27-12-10-25/h2-6,13H,7-12H2,1H3,(H,19,26)(H,21,22)(H2,20,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2134 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.453 g/mol	logS: -2.72633	SlogP: -0.4356	Reactive groups: 0

Topological Properties
Globularity: 0.04881	Sterimol/B1: 2.4553	Sterimol/B2: 3.5513	Sterimol/B3: 4.16023
Sterimol/B4: 8.99313	Sterimol/L: 17.7579

Surface and Volume Properties
Accessible surface: 639.243	Positive charged surface: 523.28	Negative charged surface: 115.963	Volume: 363.625
Hydrophobic surface: 486.739	Hydrophilic surface: 152.504

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03499813
PUBCHEM-ZINC06024803